LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0685006 4.0685006 4.0685006 Created orthogonal box = (0 -70.468498 0) to (28.768644 70.468498 9.9657506) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9044745 6.1072698 6.6438337 Created 1194 atoms using lattice units in orthogonal box = (0 -70.468498 0) to (28.768644 70.468498 9.9657506) create_atoms CPU = 0.001 seconds 1194 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9044745 6.1072698 6.6438337 Created 1202 atoms using lattice units in orthogonal box = (0 -70.468498 0) to (28.768644 70.468498 9.9657506) create_atoms CPU = 0.001 seconds 1202 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 38 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2396 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_592431957881_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9871.7546 0 -9871.7546 29720.566 51 0 -10279.977 0 -10279.977 2570.4618 Loop time of 0.464414 on 1 procs for 51 steps with 2396 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9871.75460864846 -10279.967888264 -10279.9772846265 Force two-norm initial, final = 263.96768 0.28380306 Force max component initial, final = 30.192097 0.038414329 Final line search alpha, max atom move = 1 0.038414329 Iterations, force evaluations = 51 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43993 | 0.43993 | 0.43993 | 0.0 | 94.73 Neigh | 0.018596 | 0.018596 | 0.018596 | 0.0 | 4.00 Comm | 0.0028127 | 0.0028127 | 0.0028127 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003076 | | | 0.66 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8071 ave 8071 max 8071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240344 ave 240344 max 240344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240344 Ave neighs/atom = 100.31052 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.612 | 5.612 | 5.612 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -10279.977 0 -10279.977 2570.4618 40406.796 54 0 -10280.1 0 -10280.1 478.64665 40448.699 Loop time of 0.0309888 on 1 procs for 3 steps with 2396 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10279.9772846265 -10280.0938990734 -10280.0996497719 Force two-norm initial, final = 128.10688 24.644187 Force max component initial, final = 114.53736 22.39473 Final line search alpha, max atom move = 5.1580158e-05 0.0011551237 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030063 | 0.030063 | 0.030063 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017253 | 0.00017253 | 0.00017253 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007534 | | | 2.43 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8042 ave 8042 max 8042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241408 ave 241408 max 241408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241408 Ave neighs/atom = 100.75459 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.849 | 5.849 | 5.849 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10280.1 0 -10280.1 478.64665 Loop time of 6.11e-07 on 1 procs for 0 steps with 2396 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235484 ave 235484 max 235484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235484 Ave neighs/atom = 98.282137 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.849 | 5.849 | 5.849 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -10280.1 -10280.1 28.761029 141.23719 9.9575172 478.64665 478.64665 363.33686 888.94663 183.65646 2.6872054 1308.6962 Loop time of 5.11e-07 on 1 procs for 0 steps with 2396 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.11e-07 | | |100.00 Nlocal: 2396 ave 2396 max 2396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8016 ave 8016 max 8016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117742 ave 117742 max 117742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235484 ave 235484 max 235484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235484 Ave neighs/atom = 98.282137 Neighbor list builds = 0 Dangerous builds = 0 2396 -10280.0996497719 eV 2.68720536087355 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00